MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01337112

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O(C(=O)c1ccc(NC(=O)CNc2ccccc2C(CC)C)cc1)CC

InChI:

InChI=1/C21H26N2O3/c1-4-15(3)18-8-6-7-9-19(18)22-14-20(24)23-17-12-10-16(11-13-17)21(25)26-5-2/h6-13,15,22H,4-5,14H2,1-3H3,(H,23,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.461 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -5.59284	SlogP: 4.4274	Reactive groups: 0

Topological Properties
Globularity: 0.0279149	Sterimol/B1: 2.03169	Sterimol/B2: 2.3222	Sterimol/B3: 4.89363
Sterimol/B4: 8.71449	Sterimol/L: 19.7846

Surface and Volume Properties
Accessible surface: 677	Positive charged surface: 444.244	Negative charged surface: 232.756	Volume: 361.5
Hydrophobic surface: 523.083	Hydrophilic surface: 153.917

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.